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Novel anti-tubulin agents from plant and marine origins: insight from a molecular modeling and dynamics study

机译：来自植物和海洋的新型抗微管蛋白药物：分子建模和动力学研究的真知灼见

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The screening of a variety of botanical species and marine organisms provided satisfactory novel tubulin binding agents (TBAs). The current study aims to quantify the binding capabilities of several TBAs including vinca alkaloids, colchicine and other taxol-domain binding agents with microtubule. The stability of the bound complexes and detailed interactions within the active site are the endeavor of the study. Different natural extracts reported as TBAs, have been screened against the refined structure of αβ-tubulin hetero-dimers using ligand docking. The molecular dynamics simulation of the best-docked poses for 50 ns demonstrates that molecules 7 (discodermolide) and 10 (laulimalide) exhibit better tendencies of binding with the microtubule. Average RMSD analysis and dynamical pathway observations indicate that these molecules transit quickly to a dynamically stable configuration and seem to achieve a comfort zone by remaining stable throughout the dynamics. The results obtained, may form the foundation for the future synthesis and evaluation of new compounds with potential tubulin binding properties.
机译：对多种植物物种和海洋生物的筛选提供了令人满意的新型微管蛋白结合剂（TBA）。目前的研究旨在量化包括长春花生物碱，秋水仙碱和其他紫杉醇域结合剂在内的几种TBA与微管的结合能力。结合的复合物的稳定性和活性位点内详细的相互作用是该研究的努力。已使用配体对接针对αβ-微管蛋白异二聚体的精制结构筛选了报道为TBA的不同天然提取物。 50 ns最佳插接姿势的分子动力学模拟表明，分子7（discodermolide）和10（月桂酰亚胺）表现出更好的与微管结合的趋势。平均RMSD分析和动力学途径观察表明，这些分子迅速转变为动态稳定的构型，并且似乎通过在整个动力学过程中保持稳定而达到了舒适区域。获得的结果可能为将来合成和评估具有潜在微管蛋白结合特性的新化合物奠定基础。

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